| General Information | |
|---|---|
| ZINC ID | ZINC000028702456 |
| Molecular Weight (Da) | 449 |
| SMILES | O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2cc(Cl)ccc2Cl)n1 |
| Molecular Formula | C22Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.899 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.731 |
| Activity (Ki) in nM | 25.1189 |
| Polar Surface Area (PSA) | 46.92 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.5 |
| Xlogp3 | 6.64 |
| Wlogp | 6.56 |
| Mlogp | 4.96 |
| Silicos-it log p | 5.66 |
| Consensus log p | 5.67 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000553 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.43 |
| Ali solubility (mg/ml) | 0.0000168 |
| Ali solubility (mol/l) | 3.74E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.61 |
| Silicos-it solubility (mg/ml) | 0.00000111 |
| Silicos-it solubility (mol/l) | 2.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.046 |
| Logd | 3.969 |
| Logp | 6.344 |
| F (20%) | 0.001 |
| F (30%) | 0.811 |
| Mdck | - |
| Ppb | 99.19% |
| Vdss | 1.238 |
| Fu | 1.12% |
| Cyp1a2-inh | 0.716 |
| Cyp1a2-sub | 0.186 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.079 |
| Cl | 2.196 |
| T12 | 0.017 |
| H-ht | 0.381 |
| Dili | 0.922 |
| Roa | 0.512 |
| Fdamdd | 0.91 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.198 |
| Bcf | 2.353 |
| Igc50 | 4.965 |
| Lc50 | 5.597 |
| Lc50dm | 5.596 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.606 |
| Nr-aromatase | 0.833 |
| Nr-er | 0.61 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.432 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.608 |
| Sr-hse | 0.434 |
| Sr-mmp | 0.871 |
| Sr-p53 | 0.9 |
| Vol | 418.528 |
| Dense | 1.068 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.491 |
| Synth | 2.303 |
| Fsp3 | 0.273 |
| Mce-18 | 53.429 |
| Natural product-likeness | -1.286 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |